3-ethyl-6-(trifluoromethoxy)-1,3-benzothiazol-3-ium-2-amine

C10H10F3N2OS+ — CID 10661835

IUPAC3-ethyl-6-(trifluoromethoxy)-1,3-benzothiazol-3-ium-2-amine
SMILESCC[n+]1c(N)sc2cc(OC(F)(F)F)ccc21
InChIInChI=1S/C10H9F3N2OS/c1-2-15-7-4-3-6(16-10(11,12)13)5-8(7)17-9(15)14/h3-5,14H,2H2,1H3/p+1
InChIKeyNKYBQBAWYVRYCZ-UHFFFAOYSA-O
MW263.26 g/mol
LogP2.69
Rot. Bonds2

About 3-ethyl-6-(trifluoromethoxy)-1,3-benzothiazol-3-ium-2-amine

3-ethyl-6-(trifluoromethoxy)-1,3-benzothiazol-3-ium-2-amine (PubChem CID 10661835) has the molecular formula C10H10F3N2OS+ and a molecular weight of 263.26 g/mol. Its IUPAC name is 3-ethyl-6-(trifluoromethoxy)-1,3-benzothiazol-3-ium-2-amine.

Molecular Properties

Compound Name3-ethyl-6-(trifluoromethoxy)-1,3-benzothiazol-3-ium-2-amine
PubChem CID10661835
Molecular FormulaC10H10F3N2OS+
Molecular Weight263.26 g/mol
Exact Mass263.05
IUPAC Name3-ethyl-6-(trifluoromethoxy)-1,3-benzothiazol-3-ium-2-amine
SMILESCC[n+]1c(N)sc2cc(OC(F)(F)F)ccc21
InChIInChI=1S/C10H9F3N2OS/c1-2-15-7-4-3-6(16-10(11,12)13)5-8(7)17-9(15)14/h3-5,14H,2H2,1H3/p+1
InChIKeyNKYBQBAWYVRYCZ-UHFFFAOYSA-O
XLogP2.69
TPSA39.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.26
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N,3-dimethyl-N-prop-2-ynyl-6-(trifluoromethoxy)-1,3-benzothiazol-3-ium-2-amine iodide
CID 10387831
6-(trifluoromethoxy)-1,3-benzothiazol-2-amine;hydrochloride
CID 6419992
[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]methanamine
CID 162561361
ethyl 2-amino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazol-3-ium-6-carboxylate
CID 52904047
3-(2-ethylsulfanylethyl)-N-methyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine
CID 14836835
2-(1-aminopropyl)-4-(trifluoromethoxy)aniline
CID 112541231
1-[2-bromo-5-(trifluoromethoxy)phenyl]propan-1-amine
CID 83988951
1-ethyl-4-[4-(trifluoromethoxy)phenyl]benzene
CID 19436313
2-propan-2-yl-6-(trifluoromethoxy)imidazo[2,1-b][1,3]benzothiazol-1-amine
CID 177144030
2-methylsulfanyl-6-(trifluoromethoxy)-1,3-benzothiazole
CID 44820103
3-(2-ethylsulfonylethyl)-N-methyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine
CID 19985474
2-(3-aminopropyl)-4-(trifluoromethoxy)aniline
CID 170867746

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-6-(trifluoromethoxy)-1,3-benzothiazol-3-ium-2-amine?
The IUPAC name of 3-ethyl-6-(trifluoromethoxy)-1,3-benzothiazol-3-ium-2-amine (CID 10661835) is 3-ethyl-6-(trifluoromethoxy)-1,3-benzothiazol-3-ium-2-amine.
What is the SMILES notation for 3-ethyl-6-(trifluoromethoxy)-1,3-benzothiazol-3-ium-2-amine?
The canonical SMILES for 3-ethyl-6-(trifluoromethoxy)-1,3-benzothiazol-3-ium-2-amine is CC[n+]1c(N)sc2cc(OC(F)(F)F)ccc21.
What is the InChIKey of 3-ethyl-6-(trifluoromethoxy)-1,3-benzothiazol-3-ium-2-amine?
The InChIKey is NKYBQBAWYVRYCZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C10H9F3N2OS/c1-2-15-7-4-3-6(16-10(11,12)13)5-8(7)17-9(15)14/h3-5,14H,2H2,1H3/p+1.
What are the key properties of 3-ethyl-6-(trifluoromethoxy)-1,3-benzothiazol-3-ium-2-amine?
3-ethyl-6-(trifluoromethoxy)-1,3-benzothiazol-3-ium-2-amine has a molecular weight of 263.26 g/mol, XLogP of 2.69, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-6-(trifluoromethoxy)-1,3-benzothiazol-3-ium-2-amine is sourced from PubChem (CID 10661835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).